3-cyclopropyl-4-[1-(4-fluorophenyl)propan-2-yl]-1H-1,2,4-triazole-5-thione

C14H16FN3S — CID 62989973

IUPAC3-cyclopropyl-4-[1-(4-fluorophenyl)propan-2-yl]-1H-1,2,4-triazole-5-thione
SMILESCC(Cc1ccc(F)cc1)n1c(C2CC2)n[nH]c1=S
InChIInChI=1S/C14H16FN3S/c1-9(8-10-2-6-12(15)7-3-10)18-13(11-4-5-11)16-17-14(18)19/h2-3,6-7,9,11H,4-5,8H2,1H3,(H,17,19)
InChIKeyGEKSDFFJVORPCM-UHFFFAOYSA-N
MW277.37 g/mol
LogP3.76
Rot. Bonds4

About 3-cyclopropyl-4-[1-(4-fluorophenyl)propan-2-yl]-1H-1,2,4-triazole-5-thione

3-cyclopropyl-4-[1-(4-fluorophenyl)propan-2-yl]-1H-1,2,4-triazole-5-thione (PubChem CID 62989973) has the molecular formula C14H16FN3S and a molecular weight of 277.37 g/mol. Its IUPAC name is 3-cyclopropyl-4-[1-(4-fluorophenyl)propan-2-yl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-cyclopropyl-4-[1-(4-fluorophenyl)propan-2-yl]-1H-1,2,4-triazole-5-thione
PubChem CID62989973
Molecular FormulaC14H16FN3S
Molecular Weight277.37 g/mol
Exact Mass277.10
IUPAC Name3-cyclopropyl-4-[1-(4-fluorophenyl)propan-2-yl]-1H-1,2,4-triazole-5-thione
SMILESCC(Cc1ccc(F)cc1)n1c(C2CC2)n[nH]c1=S
InChIInChI=1S/C14H16FN3S/c1-9(8-10-2-6-12(15)7-3-10)18-13(11-4-5-11)16-17-14(18)19/h2-3,6-7,9,11H,4-5,8H2,1H3,(H,17,19)
InChIKeyGEKSDFFJVORPCM-UHFFFAOYSA-N
XLogP3.76
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-cyclopropyl-4-[1-(4-fluorophenyl)propan-2-yl]-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-4-[1-(4-fluorophenyl)propan-2-yl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-cyclopropyl-4-[1-(4-fluorophenyl)propan-2-yl]-1H-1,2,4-triazole-5-thione (CID 62989973) is 3-cyclopropyl-4-[1-(4-fluorophenyl)propan-2-yl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-cyclopropyl-4-[1-(4-fluorophenyl)propan-2-yl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-cyclopropyl-4-[1-(4-fluorophenyl)propan-2-yl]-1H-1,2,4-triazole-5-thione is CC(Cc1ccc(F)cc1)n1c(C2CC2)n[nH]c1=S.
What is the InChIKey of 3-cyclopropyl-4-[1-(4-fluorophenyl)propan-2-yl]-1H-1,2,4-triazole-5-thione?
The InChIKey is GEKSDFFJVORPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3S/c1-9(8-10-2-6-12(15)7-3-10)18-13(11-4-5-11)16-17-14(18)19/h2-3,6-7,9,11H,4-5,8H2,1H3,(H,17,19).
What are the key properties of 3-cyclopropyl-4-[1-(4-fluorophenyl)propan-2-yl]-1H-1,2,4-triazole-5-thione?
3-cyclopropyl-4-[1-(4-fluorophenyl)propan-2-yl]-1H-1,2,4-triazole-5-thione has a molecular weight of 277.37 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-4-[1-(4-fluorophenyl)propan-2-yl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 62989973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).